Geometry & MOs

Info

ID:	228602
PubChem CID:	87565391
Reduced:	BrON4C9H9 (1)
Stoich.:	ABC4D9E9 (1)
Weight, g/mol:	508.134732
ΔH_f, kcal/mol:	36.4
Dipole, Da:	4.13
IP(EA), eV:	-10.08(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[5-[(E)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]triazol-1-yl]acetic acid;hydrochloride

Drug info:

PubChemData

Smile

CC(C1=NC(=CC=C1)Br)(C2=NNN=C2)O

DOS

IR

Vibrations